Structure Database (LMSD)

Common Name
Liamocin A2
Systematic Name
Synonyms
LM ID
LMFA00000046
Formula
C38H70O16
Exact Mass
Calculate m/z
782.46639
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aureobasidium pullulans (#5580)
Dothideomycetes (#147541)
Structural characterization of novel extracellular liamocins (mannitol oils) produced by Aureobasidium pullulans strain NRRL 50380.,
Carbohydr Res, 2013
Pubmed ID: 23435167

String Representations

InChiKey (Click to copy)
SYHANUPLAHQNHK-WPJBVWTLSA-N
InChi (Click to copy)
InChI=1S/C38H70O16/c1-5-8-11-14-26(41)17-27(42)19-35(47)53-29(15-12-9-6-2)18-28(43)20-36(48)54-30(16-13-10-7-3)21-31(52-25(4)40)22-34(46)51-24-33(45)38(50)37(49)32(44)23-39/h26-33,37-39,41-45,49-50H,5-24H2,1-4H3/t26?,27?,28?,29?,30?,31?,32-,33-,37-,38-/m1/s1
SMILES (Click to copy)
C(CC(OC(=O)C)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Other Databases

PubChem CID
102203989

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 796.04
Topological Polar Surface Area 267.04
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 5.32
Molar Refractivity 201.63

Admin

Created at
22nd Oct 2019
Updated at
28th Mar 2024